4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile

C19H13N5S — CID 16507685

IUPAC4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ncnc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C19H13N5S/c20-10-14-6-8-15(9-7-14)12-25-19-17-11-23-24(18(17)21-13-22-19)16-4-2-1-3-5-16/h1-9,11,13H,12H2
InChIKeyHZOGWCBNBIAKMK-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.98
Rot. Bonds4

About 4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile

4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile (PubChem CID 16507685) has the molecular formula C19H13N5S and a molecular weight of 343.42 g/mol. Its IUPAC name is 4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
PubChem CID16507685
Molecular FormulaC19H13N5S
Molecular Weight343.42 g/mol
Exact Mass343.09
IUPAC Name4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSc2ncnc3c2cnn3-c2ccccc2)cc1
InChIInChI=1S/C19H13N5S/c20-10-14-6-8-15(9-7-14)12-25-19-17-11-23-24(18(17)21-13-22-19)16-4-2-1-3-5-16/h1-9,11,13H,12H2
InChIKeyHZOGWCBNBIAKMK-UHFFFAOYSA-N
XLogP3.98
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile (CID 16507685) is 4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile is N#Cc1ccc(CSc2ncnc3c2cnn3-c2ccccc2)cc1.
What is the InChIKey of 4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile?
The InChIKey is HZOGWCBNBIAKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5S/c20-10-14-6-8-15(9-7-14)12-25-19-17-11-23-24(18(17)21-13-22-19)16-4-2-1-3-5-16/h1-9,11,13H,12H2.
What are the key properties of 4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile?
4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile has a molecular weight of 343.42 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 16507685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).